N-(2-aminophenyl)-4-[[[(2R,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-8-[[2-(1-methylindol-3-yl)acetyl]amino]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl-methylamino]methyl]benzamide

C41H46N6O5 — CID 44506342

About N-(2-aminophenyl)-4-[[[(2R,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-8-[[2-(1-methylindol-3-yl)acetyl]amino]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl-methylamino]methyl]benzamide

N-(2-aminophenyl)-4-[[[(2R,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-8-[[2-(1-methylindol-3-yl)acetyl]amino]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl-methylamino]methyl]benzamide (PubChem CID 44506342) has the molecular formula C41H46N6O5 and a molecular weight of 702.86 g/mol. Its IUPAC name is N-(2-aminophenyl)-4-[[[(2R,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-8-[[2-(1-methylindol-3-yl)acetyl]amino]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl-methylamino]methyl]benzamide.

Molecular Properties

• Compound Name: N-(2-aminophenyl)-4-[[[(2R,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-8-[[2-(1-methylindol-3-yl)acetyl]amino]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl-methylamino]methyl]benzamide
• PubChem CID: 44506342
• Molecular Formula: C41H46N6O5
• Molecular Weight: 702.86 g/mol
• Exact Mass: 702.35
• IUPAC Name: N-(2-aminophenyl)-4-[[[(2R,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-8-[[2-(1-methylindol-3-yl)acetyl]amino]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl-methylamino]methyl]benzamide
• SMILES: C[C@@H]1CN([C@@H](C)CO)C(=O)c2cc(NC(=O)Cc3cn(C)c4ccccc34)ccc2O[C@H]1CN(C)Cc1ccc(C(=O)Nc2ccccc2N)cc1
• InChI: InChI=1S/C41H46N6O5/c1-26-21-47(27(2)25-48)41(51)33-20-31(43-39(49)19-30-23-46(4)36-12-8-5-9-32(30)36)17-18-37(33)52-38(26)24-45(3)22-28-13-15-29(16-14-28)40(50)44-35-11-7-6-10-34(35)42/h5-18,20,23,26-27,38,48H,19,21-22,24-25,42H2,1-4H3,(H,43,49)(H,44,50)/t26-,27+,38+/m1/s1
• InChIKey: AOGINIYPPPQZNW-AODHNJGLSA-N
• XLogP: 5.55
• TPSA: 142.16 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	702.86
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(2-aminophenyl)-4-[[[(2R,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-8-[[2-(1-methylindol-3-yl)acetyl]amino]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl-methylamino]methyl]benzamide?

The IUPAC name of N-(2-aminophenyl)-4-[[[(2R,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-8-[[2-(1-methylindol-3-yl)acetyl]amino]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl-methylamino]methyl]benzamide (CID 44506342) is N-(2-aminophenyl)-4-[[[(2R,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-8-[[2-(1-methylindol-3-yl)acetyl]amino]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl-methylamino]methyl]benzamide.

What is the SMILES notation for N-(2-aminophenyl)-4-[[[(2R,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-8-[[2-(1-methylindol-3-yl)acetyl]amino]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl-methylamino]methyl]benzamide?

The canonical SMILES for N-(2-aminophenyl)-4-[[[(2R,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-8-[[2-(1-methylindol-3-yl)acetyl]amino]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl-methylamino]methyl]benzamide is C[C@@H]1CN([C@@H](C)CO)C(=O)c2cc(NC(=O)Cc3cn(C)c4ccccc34)ccc2O[C@H]1CN(C)Cc1ccc(C(=O)Nc2ccccc2N)cc1.

What is the InChIKey of N-(2-aminophenyl)-4-[[[(2R,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-8-[[2-(1-methylindol-3-yl)acetyl]amino]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl-methylamino]methyl]benzamide?

The InChIKey is AOGINIYPPPQZNW-AODHNJGLSA-N. The full InChI is InChI=1S/C41H46N6O5/c1-26-21-47(27(2)25-48)41(51)33-20-31(43-39(49)19-30-23-46(4)36-12-8-5-9-32(30)36)17-18-37(33)52-38(26)24-45(3)22-28-13-15-29(16-14-28)40(50)44-35-11-7-6-10-34(35)42/h5-18,20,23,26-27,38,48H,19,21-22,24-25,42H2,1-4H3,(H,43,49)(H,44,50)/t26-,27+,38+/m1/s1.

What are the key properties of N-(2-aminophenyl)-4-[[[(2R,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-8-[[2-(1-methylindol-3-yl)acetyl]amino]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl-methylamino]methyl]benzamide?

N-(2-aminophenyl)-4-[[[(2R,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-8-[[2-(1-methylindol-3-yl)acetyl]amino]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl-methylamino]methyl]benzamide has a molecular weight of 702.86 g/mol, XLogP of 5.55, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-aminophenyl)-4-[[[(2R,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-8-[[2-(1-methylindol-3-yl)acetyl]amino]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl-methylamino]methyl]benzamide is sourced from PubChem (CID 44506342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).